SKT
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O08 | C07 | doub | 1.22Å | 1.27Å | |
C02 | C03 | sing | 1.50Å | 1.47Å | |
C02 | C01 | doub | 1.32Å | 1.33Å | |
C07 | C01 | sing | 1.47Å | 1.52Å | |
C07 | O09 | sing | 1.35Å | 1.27Å | |
O10 | C03 | sing | 1.43Å | 1.40Å | |
C03 | C04 | sing | 1.53Å | 1.54Å | |
C01 | C06 | sing | 1.50Å | 1.47Å | |
C04 | O11 | sing | 1.43Å | 1.41Å | |
C04 | C05 | sing | 1.53Å | 1.53Å | |
C06 | C05 | sing | 1.53Å | 1.53Å | |
C05 | O12 | sing | 1.43Å | 1.45Å | |
O12 | C13 | sing | 1.35Å | 1.36Å | |
O17 | C13 | doub | 1.22Å | 1.24Å | |
C13 | C14 | sing | 1.42Å | 1.47Å | |
C14 | C15 | doub | 1.35Å | 1.35Å | |
C15 | C16 | sing | 1.47Å | 1.44Å | |
C16 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
C16 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
C20 | O23 | sing | 1.36Å | 1.38Å | |
C02 | H6 | sing | 1.08Å | 1.08Å | |
C03 | H5 | sing | 1.09Å | 1.10Å | |
C04 | H4 | sing | 1.09Å | 1.10Å | |
C05 | H3 | sing | 1.09Å | 1.10Å | |
C06 | H1 | sing | 1.09Å | 1.10Å | |
C06 | H2 | sing | 1.09Å | 1.10Å | |
O09 | H7 | sing | 0.97Å | 0.95Å | |
O10 | H8 | sing | 0.97Å | 0.95Å | |
O11 | H9 | sing | 0.97Å | 0.95Å | |
C14 | H10 | sing | 1.08Å | 1.08Å | |
C15 | H11 | sing | 1.08Å | 1.08Å | |
C18 | H12 | sing | 1.08Å | 1.08Å | |
C19 | H13 | sing | 1.08Å | 1.08Å | |
C21 | H14 | sing | 1.08Å | 1.08Å | |
C22 | H15 | sing | 1.08Å | 1.08Å | |
O23 | H16 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O08 | C07 | C01 | 115.8° | 120.0° |
O08 | C07 | O09 | 127.6° | 120.0° |
C03 | C02 | C01 | 121.7° | 123.8° |
C02 | C03 | O10 | 107.5° | 109.4° |
C02 | C03 | C04 | 110.3° | 110.1° |
C03 | C02 | H6 | 119.1° | 118.1° |
C02 | C03 | H5 | 109.1° | 109.4° |
C02 | C01 | C07 | 121.6° | 118.1° |
C02 | C01 | C06 | 124.6° | 123.8° |
C01 | C02 | H6 | 119.1° | 118.2° |
C01 | C07 | O09 | 116.6° | 120.0° |
C07 | C01 | C06 | 113.7° | 118.1° |
C07 | O09 | H7 | 109.5° | 117.0° |
O10 | C03 | C04 | 111.4° | 109.3° |
O10 | C03 | H5 | 110.1° | 109.3° |
C03 | O10 | H8 | 109.5° | 114.0° |
C03 | C04 | O11 | 111.9° | 109.6° |
C03 | C04 | C05 | 105.4° | 108.5° |
C04 | C03 | H5 | 108.3° | 109.3° |
C03 | C04 | H4 | 107.5° | 109.6° |
C01 | C06 | C05 | 111.6° | 110.1° |
C01 | C06 | H1 | 108.9° | 109.3° |
C01 | C06 | H2 | 108.9° | 109.4° |
O11 | C04 | C05 | 114.8° | 109.7° |
O11 | C04 | H4 | 109.2° | 109.6° |
C04 | O11 | H9 | 109.5° | 114.0° |
C04 | C05 | C06 | 110.8° | 108.5° |
C04 | C05 | O12 | 110.0° | 109.7° |
C05 | C04 | H4 | 107.6° | 109.8° |
C04 | C05 | H3 | 109.7° | 109.7° |
C06 | C05 | O12 | 105.8° | 109.6° |
C06 | C05 | H3 | 109.7° | 109.8° |
C05 | C06 | H1 | 108.9° | 109.4° |
C05 | C06 | H2 | 108.9° | 109.4° |
C05 | O12 | C13 | 118.5° | 117.0° |
O12 | C05 | H3 | 110.8° | 109.6° |
O12 | C13 | O17 | 119.6° | 120.0° |
O12 | C13 | C14 | 114.8° | 120.0° |
O17 | C13 | C14 | 125.6° | 120.1° |
C13 | C14 | C15 | 118.6° | 120.0° |
C13 | C14 | H10 | 120.7° | 120.0° |
C14 | C15 | C16 | 125.2° | 120.0° |
C15 | C14 | H10 | 120.7° | 120.0° |
C14 | C15 | H11 | 117.4° | 120.0° |
C15 | C16 | C18 | 117.5° | 120.1° |
C15 | C16 | C22 | 122.9° | 120.1° |
C16 | C15 | H11 | 117.4° | 120.0° |
C18 | C16 | C22 | 119.5° | 119.7° |
C16 | C18 | C19 | 120.7° | 119.9° |
C16 | C18 | H12 | 119.7° | 120.0° |
C16 | C22 | C21 | 120.5° | 119.9° |
C16 | C22 | H15 | 119.8° | 120.0° |
C18 | C19 | C20 | 119.3° | 120.2° |
C19 | C18 | H12 | 119.6° | 120.1° |
C18 | C19 | H13 | 120.3° | 119.9° |
C22 | C21 | C20 | 119.3° | 120.1° |
C22 | C21 | H14 | 120.3° | 120.0° |
C21 | C22 | H15 | 119.7° | 120.1° |
C19 | C20 | C21 | 120.6° | 120.2° |
C19 | C20 | O23 | 121.7° | 119.9° |
C20 | C19 | H13 | 120.4° | 119.9° |
C21 | C20 | O23 | 117.7° | 119.9° |
C20 | C21 | H14 | 120.4° | 119.9° |
C20 | O23 | H16 | 109.5° | 114.0° |
H1 | C06 | H2 | 109.5° | 109.3° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O08 | C07 | C01 | C02 | 0.6° | 0.2° |
O08 | C07 | C01 | O09 | 179.7° | 180.0° |
O08 | C07 | C01 | C06 | 179.6° | 180.0° |
O08 | C07 | O09 | H7 | 0.0° | 0.0° |
C03 | C02 | C01 | H6 | 180.0° | 180.0° |
C03 | C02 | C01 | C07 | 179.3° | 179.3° |
C02 | C03 | O10 | C04 | 121.0° | 120.7° |
C02 | C03 | O10 | H5 | 118.8° | 119.7° |
C02 | C03 | C04 | H5 | 119.4° | 120.2° |
C03 | C02 | C01 | C06 | 0.9° | 0.5° |
C02 | C03 | C04 | O11 | 177.0° | 169.5° |
C02 | C03 | C04 | C05 | 57.5° | 49.7° |
C02 | C03 | C04 | H4 | 57.1° | 70.1° |
C02 | C03 | O10 | H8 | 180.0° | 60.0° |
C02 | C01 | C07 | C06 | 179.8° | 179.8° |
C02 | C01 | C07 | O09 | 179.7° | 179.7° |
C01 | C02 | C03 | O10 | 95.5° | 103.0° |
C01 | C02 | C03 | C04 | 26.2° | 17.2° |
C02 | C01 | C06 | C05 | 6.1° | 17.2° |
C01 | C02 | C03 | H5 | 145.1° | 137.3° |
C02 | C01 | C06 | H1 | 126.4° | 137.4° |
C02 | C01 | C06 | H2 | 114.3° | 103.0° |
C07 | C01 | C06 | C05 | 173.7° | 162.6° |
C07 | C01 | C02 | H6 | 0.7° | 0.7° |
C07 | C01 | C06 | H1 | 53.4° | 42.4° |
C07 | C01 | C06 | H2 | 66.0° | 77.2° |
C01 | C07 | O09 | H7 | 179.6° | 180.0° |
O09 | C07 | C01 | C06 | 0.1° | 0.0° |
O10 | C03 | C04 | H5 | 121.3° | 119.6° |
O10 | C03 | C04 | O11 | 63.6° | 49.3° |
O10 | C03 | C04 | C05 | 61.8° | 70.5° |
O10 | C03 | C02 | H6 | 84.5° | 77.0° |
O10 | C03 | C04 | H4 | 176.5° | 169.6° |
C03 | C04 | O11 | C05 | 120.1° | 119.0° |
C03 | C04 | O11 | H4 | 118.9° | 120.4° |
C03 | C04 | C05 | H4 | 114.6° | 119.8° |
C03 | C04 | C05 | C06 | 66.1° | 68.1° |
C03 | C04 | C05 | O12 | 177.3° | 172.2° |
C04 | C03 | C02 | H6 | 153.8° | 162.8° |
C03 | C04 | C05 | H3 | 55.2° | 51.9° |
C04 | C03 | O10 | H8 | 59.0° | 179.3° |
C03 | C04 | O11 | H9 | 180.0° | 60.0° |
C01 | C06 | C05 | C04 | 40.3° | 49.8° |
C01 | C06 | C05 | H1 | 120.3° | 120.2° |
C01 | C06 | C05 | H2 | 120.3° | 120.2° |
C01 | C06 | C05 | O12 | 159.6° | 169.5° |
C06 | C01 | C02 | H6 | 179.1° | 179.5° |
C01 | C06 | C05 | H3 | 80.9° | 70.1° |
C01 | C06 | H1 | H2 | 119.0° | 119.7° |
O11 | C04 | C05 | H4 | 121.8° | 120.5° |
O11 | C04 | C05 | C06 | 170.3° | 172.2° |
O11 | C04 | C05 | O12 | 53.7° | 52.5° |
O11 | C04 | C03 | H5 | 57.6° | 70.3° |
O11 | C04 | C05 | H3 | 68.4° | 67.9° |
C04 | C05 | C06 | O12 | 119.2° | 119.7° |
C04 | C05 | C06 | H3 | 121.3° | 119.9° |
C04 | C05 | O12 | H3 | 121.4° | 120.4° |
C04 | C05 | O12 | C13 | 91.4° | 150.0° |
C05 | C04 | C03 | H5 | 176.9° | 170.0° |
C04 | C05 | C06 | H1 | 160.7° | 170.0° |
C04 | C05 | C06 | H2 | 80.0° | 70.4° |
C05 | C04 | O11 | H9 | 59.9° | 179.0° |
C06 | C05 | O12 | H3 | 118.8° | 120.6° |
C06 | C05 | O12 | C13 | 148.8° | 91.0° |
C06 | C05 | C04 | H4 | 48.5° | 51.8° |
C05 | C06 | H1 | H2 | 119.0° | 119.7° |
C05 | O12 | C13 | O17 | 22.5° | 0.0° |
C05 | O12 | C13 | C14 | 155.5° | 180.0° |
O12 | C05 | C04 | H4 | 68.1° | 67.9° |
O12 | C05 | C06 | H1 | 80.1° | 70.3° |
O12 | C05 | C06 | H2 | 39.2° | 49.3° |
O12 | C13 | O17 | C14 | 177.8° | 180.0° |
O12 | C13 | C14 | C15 | 174.6° | 180.0° |
C13 | O12 | C05 | H3 | 30.0° | 29.6° |
O12 | C13 | C14 | H10 | 5.4° | 0.0° |
O17 | C13 | C14 | C15 | 7.5° | 0.0° |
O17 | C13 | C14 | H10 | 172.5° | 180.0° |
C13 | C14 | C15 | H10 | 180.0° | 180.0° |
C13 | C14 | C15 | C16 | 176.8° | 180.0° |
C13 | C14 | C15 | H11 | 3.2° | 0.0° |
C14 | C15 | C16 | H11 | 180.0° | 180.0° |
C14 | C15 | C16 | C18 | 160.1° | 180.0° |
C14 | C15 | C16 | C22 | 16.6° | 0.3° |
C15 | C16 | C18 | C22 | 176.9° | 179.7° |
C15 | C16 | C18 | C19 | 178.3° | 180.0° |
C15 | C16 | C22 | C21 | 179.0° | 179.7° |
C16 | C15 | C14 | H10 | 3.2° | 0.0° |
C15 | C16 | C18 | H12 | 1.7° | 0.0° |
C15 | C16 | C22 | H15 | 1.0° | 0.0° |
C16 | C18 | C19 | H12 | 180.0° | 179.9° |
C18 | C16 | C22 | C21 | 2.3° | 0.6° |
C16 | C18 | C19 | C20 | 0.2° | 0.0° |
C18 | C16 | C15 | H11 | 19.9° | 0.0° |
C16 | C18 | C19 | H13 | 179.7° | 180.0° |
C18 | C16 | C22 | H15 | 177.7° | 179.7° |
C22 | C16 | C18 | C19 | 1.4° | 0.2° |
C16 | C22 | C21 | H15 | 180.0° | 179.7° |
C16 | C22 | C21 | C20 | 1.5° | 0.6° |
C22 | C16 | C15 | H11 | 163.4° | 179.7° |
C22 | C16 | C18 | H12 | 178.6° | 179.7° |
C16 | C22 | C21 | H14 | 178.5° | 179.7° |
C18 | C19 | C20 | H13 | 180.0° | 179.9° |
C18 | C19 | C20 | C21 | 1.1° | 0.0° |
C18 | C19 | C20 | O23 | 179.8° | 180.0° |
C22 | C21 | C20 | C19 | 0.2° | 0.3° |
C22 | C21 | C20 | H14 | 180.0° | 179.8° |
C22 | C21 | C20 | O23 | 179.4° | 179.7° |
C19 | C20 | C21 | O23 | 179.1° | 180.0° |
C20 | C19 | C18 | H12 | 179.8° | 180.0° |
C19 | C20 | C21 | H14 | 179.8° | 180.0° |
C19 | C20 | O23 | H16 | 180.0° | 90.0° |
C21 | C20 | C19 | H13 | 178.9° | 180.0° |
C20 | C21 | C22 | H15 | 178.5° | 179.7° |
C21 | C20 | O23 | H16 | 0.9° | 90.0° |
O23 | C20 | C19 | H13 | 0.2° | 0.0° |
O23 | C20 | C21 | H14 | 0.7° | 0.0° |
H6 | C02 | C03 | H5 | 34.9° | 42.6° |
H5 | C03 | C04 | H4 | 62.2° | 50.1° |
H5 | C03 | O10 | H8 | 61.2° | 59.7° |
H4 | C04 | C05 | H3 | 169.8° | 171.7° |
H4 | C04 | O11 | H9 | 61.1° | 60.4° |
H3 | C05 | C06 | H1 | 39.4° | 50.1° |
H3 | C05 | C06 | H2 | 158.8° | 169.7° |
H10 | C14 | C15 | H11 | 176.8° | 180.0° |
H12 | C18 | C19 | H13 | 0.3° | 0.1° |
H14 | C21 | C22 | H15 | 1.5° | 0.0° |